Publication

Mechanisms of fluorescence quenching in prototypical aggregation-induced emission systems: excited state dynamics with TD-DFTB

Publications associées (31)

A general framework for non-exponential delayed fluorescence and phosphorescence decay analysis, illustrated on Protoporphyrin IX

Georges Wagnières, Aurelien Stephen Arnaud Gregor, Emmanuel Louis Arthur Gerelli, Jaroslava Joniová

Delayed fluorescence (DF) is a long-lived luminescence process used in a variety of applications ranging from oxygen sensing in biological tissues to organic Light Emitting Diodes. In common cases, DF results from the deexcitation of the first excited trip ...

2020

Applications of Artificial Intelligence to Computational Chemistry

Nicholas John Browning

The calculation of the electronic structure of chemical systems, necessitates computationally expensive approximations to the time-independent electronic Schrödinger equation in order to yield static properties in good agreement with experimental results. ...

EPFL2019

Synergy of classical and quantum computational methods to investigate the properties of microporous materials

Daniele Ongari

The aim of this thesis is to explore the power and the limits of classical and quantum molecular modelling, for the investigation of the adsorption properties of microporous crystalline materials. The materials analyzed are metal organic frameworks (MOFs) ...

EPFL2019

Phonon Lifetimes Throughout the Brillouin Zone at Elevated Temperatures from Experiment and ab initio

Albert Johann Glensk

We obtain phonon lifetimes in aluminium by inelastic neutron scattering experiments, by ab initio molecular dynamics, and by perturbation theory. At elevated temperatures significant discrepancies are found between experiment and perturbation theory, which ...

2019

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Zhendong Guo

We conduct a detailed investigation of defects in two representative amorphous oxides: amorphous Al2O3 (am-Al2O3) and TiO2 (am-TiO2), by combining ab initio molecular dynamics (MD) simulations and hybrid functional calculations. Our results indicate that o ...

EPFL2019

Advantageous nearsightedness of many-body perturbation theory contrasted with Kohn-Sham density functional theory

Christoph Leopold Talirz

For properties of interacting electron systems, Kohn-Sham (KS) theory is often favored over many-body perturbation theory (MBPT), owing to its low computational cost. However, the exact KS potential can be challenging to approximate, for example in the pre ...

AMER PHYSICAL SOC2019

Equation of State of Fluid Methane from First Principles with Machine Learning Potentials

Max David Veit

The predictive simulation of molecular liquids requires potential energy surface (PES) models that are not only accurate but also computationally efficient enough to handle the large systems and long time scales required for reliable prediction of macrosco ...

AMER CHEMICAL SOC2019

The role of atomistic simulations in probing hydrogen effects on plasticity and embrittlement in metals

William Curtin, Ali Tehranchi

Atomistic simulations are a powerful complement to experimental probes for understanding the nanoscale processes associated with the effects of hydrogen (H) on plasticity and fracture that are the underlying causes of hydrogen embrittlement (HE). Current e ...

PERGAMON-ELSEVIER SCIENCE LTD2019

i-PI 2.0: A universal force engine for advanced molecular simulations

Anne-Clémence Corminboeuf, Riccardo Petraglia, Sébastien Pierre Bienvenue, Michele Ceriotti, Bingqing Cheng, David Mark Wilkins, Przemyslaw Juda, Benjamin Aaron Helfrecht, Venkat Kapil, Mariana Rossi Carvalho, Robert Horst Meissner, Alice Cuzzocrea, Gareth Aneurin Tribello, Wei Fang

Progress in the atomic-scale modeling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem explici ...

ELSEVIER SCIENCE BV2019

Electrically tunable quantum emitters in an ultrathin graphene-hexagonal boron nitride van der Waals heterostructure

Klaus Kern, Marko Burghard, Shai Mangel, Alessio Scavuzzo

We explore the photoluminescence (PL) properties of hexagonal boron nitride (h-BN) quantum emitters embedded within atomically thin graphene/h-BN heterostructures fabricated by mechanical transfer. Stable light emission could be observed from h-BN emitters ...

AMER INST PHYSICS2019

Hydrogen dynamics in solid formic acid: insights from simulations with quantum colored-noise thermostats

Venkat Kapil

With an increase of computational capabilities, ab initio molecular dynamics becomes the natural choice for exploring the nuclear dynamics of solids. As based on classical mechanics, the validity of this approach is, in-principle, limited to the high-T reg ...

IOP PUBLISHING LTD2018